1-butyl-3,4-ditert-butyl-2,7-dihydroazepine

C18H33N — CID 20871973

IUPAC1-butyl-3,4-ditert-butyl-2,7-dihydroazepine
SMILESCCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H33N/c1-8-9-12-19-13-10-11-15(17(2,3)4)16(14-19)18(5,6)7/h10-11H,8-9,12-14H2,1-7H3
InChIKeySHWPGTFWRHFAAM-UHFFFAOYSA-N
MW263.47 g/mol
LogP5.05
Rot. Bonds3

About 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine

1-butyl-3,4-ditert-butyl-2,7-dihydroazepine (PubChem CID 20871973) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine.

Molecular Properties

Compound Name1-butyl-3,4-ditert-butyl-2,7-dihydroazepine
PubChem CID20871973
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name1-butyl-3,4-ditert-butyl-2,7-dihydroazepine
SMILESCCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H33N/c1-8-9-12-19-13-10-11-15(17(2,3)4)16(14-19)18(5,6)7/h10-11H,8-9,12-14H2,1-7H3
InChIKeySHWPGTFWRHFAAM-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine?
The IUPAC name of 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine (CID 20871973) is 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine.
What is the SMILES notation for 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine?
The canonical SMILES for 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine is CCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine?
The InChIKey is SHWPGTFWRHFAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N/c1-8-9-12-19-13-10-11-15(17(2,3)4)16(14-19)18(5,6)7/h10-11H,8-9,12-14H2,1-7H3.
What are the key properties of 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine?
1-butyl-3,4-ditert-butyl-2,7-dihydroazepine has a molecular weight of 263.47 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4-ditert-butyl-2,7-dihydroazepine is sourced from PubChem (CID 20871973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).